# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 10:18:27 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (1R)-1-benzyl-2-methylpropyl [(1S)-1-formylpentyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 CT1  CT1  '(1R)-1-benzyl-2-methylpropyl [(1S)-1-formylpentyl]carbamate'  ligand  49  22  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CT1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 CT1  C1    C  CH3   0  -0.663  -3.5936   3.8916  -1.3365
 CT1  C2    C  CH2   0  -0.422  -4.0902   2.5131  -0.9237
 CT1  C3    C  CH2   0  -0.401  -3.0128   1.6894  -0.2295
 CT1  C4    C  CH2   0  -0.462  -3.5024   0.3037   0.1713
 CT1  N8    N  NH1   0  -0.653  -1.3004  -0.7598   0.1050
 CT1  C9    C  C     0   0.769  -0.0925  -1.0389   0.6306
 CT1  O10   O  O     0  -0.512   0.1606  -1.0225   1.8168
 CT1  O11   O  O2    0  -0.499   0.7798  -1.3359  -0.3368
 CT1  C12   C  CH1   0   0.042   2.1747  -1.4331  -0.0302
 CT1  C13   C  CH2   0  -0.533   2.8671  -0.1957  -0.6005
 CT1  C14   C  CR6   0   0.131   2.3123   1.0725  -0.0141
 CT1  C15   C  CR16  0  -0.300   1.2637   1.7459  -0.6360
 CT1  C16   C  CR16  0  -0.228   0.7130   2.8869  -0.0675
 CT1  C17   C  CR16  0  -0.274   1.2071   3.3754   1.1339
 CT1  C18   C  CR16  0  -0.243   2.2559   2.7148   1.7617
 CT1  C19   C  CR16  0  -0.299   2.7995   1.5721   1.1918
 CT1  C20   C  CH1   0  -0.249   2.7060  -2.7583  -0.5745
 CT1  C21   C  CH3   0  -0.661   2.0712  -3.9355   0.1613
 CT1  C22   C  CH3   0  -0.666   2.5476  -2.9150  -2.0841
 CT1  C6    C  C1    0   0.186  -3.0632  -1.7736   1.4674
 CT1  C5    C  CH1   0  -0.188  -2.4454  -0.5050   0.9273
 CT1  H11   H  HCH3  0   0.218  -2.7654   3.8159  -2.0433
 CT1  H12A  H  HCH3  0   0.229  -4.3818   4.4756  -1.8126
 CT1  H13   H  HCH3  0   0.217  -3.2382   4.4579  -0.4733
 CT1  H21   H  HCH2  0   0.215  -4.9533   2.6157  -0.2592
 CT1  H22   H  HCH2  0   0.215  -4.4474   1.9728  -1.8056
 CT1  H31   H  HCH2  0   0.223  -2.1441   1.6025  -0.8882
 CT1  H32   H  HCH2  0   0.217  -2.6634   2.2196   0.6627
 CT1  H41   H  HCH2  0   0.249  -4.3823   0.3980   0.8132
 CT1  H42   H  HCH2  0   0.243  -3.8254  -0.2541  -0.7140
 CT1  HN8   H  HNH1  0   0.399  -1.4321  -0.8564  -0.8898
 CT1  H12   H  HCH1  0   0.255   2.3073  -1.4375   1.0550
 CT1  H131  H  HCH2  0   0.253   3.9345  -0.2823  -0.3828
 CT1  H132  H  HCH2  0   0.254   2.7654  -0.1766  -1.6879
 CT1  H15   H  HCR6  0   0.242   0.8729   1.3779  -1.5773
 CT1  H16   H  HCR6  0   0.243  -0.1030   3.3948  -0.5662
 CT1  H17   H  HCR6  0   0.251   0.7815   4.2668   1.5767
 CT1  H18   H  HCR6  0   0.250   2.6515   3.0899   2.6971
 CT1  H19   H  HCR6  0   0.243   3.6140   1.0598   1.6915
 CT1  H20   H  HCH1  0   0.231   3.7774  -2.7565  -0.3437
 CT1  H211  H  HCH3  0   0.232   2.5252  -4.8759  -0.1541
 CT1  H212  H  HCH3  0   0.228   2.2014  -3.8494   1.2415
 CT1  H213  H  HCH3  0   0.221   1.0008  -4.0047  -0.0424
 CT1  H221  H  HCH3  0   0.231   3.0606  -2.1316  -2.6426
 CT1  H222  H  HCH3  0   0.232   2.9707  -3.8675  -2.4062
 CT1  H223  H  HCH3  0   0.223   1.4977  -2.9079  -2.3810
 CT1  H6    H  H     0   0.199  -3.9321  -1.6001   2.1280
 CT1  H5    H  HCH1  0   0.281  -2.1440   0.0828   1.8028
 CT1  O7    O  O     0  -0.366  -2.6708  -2.8840   1.2240

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 CT1  C1   C2    single    1.522  0.020  1.522
 CT1  C1   H11   single    0.970  0.020  1.090
 CT1  C1   H12A  single    0.970  0.020  1.090
 CT1  C1   H13   single    0.970  0.020  1.090
 CT1  C2   C3    single    1.524  0.020  1.524
 CT1  C2   H21   single    0.970  0.020  1.090
 CT1  C2   H22   single    0.970  0.020  1.090
 CT1  C3   C4    single    1.523  0.020  1.523
 CT1  C3   H31   single    0.970  0.020  1.090
 CT1  C3   H32   single    0.970  0.020  1.090
 CT1  C4   C5    single    1.531  0.020  1.531
 CT1  C4   H41   single    0.970  0.020  1.090
 CT1  C4   H42   single    0.970  0.020  1.090
 CT1  O7   C6    double    1.203  0.020  1.203
 CT1  N8   C9    single    1.347  0.020  1.347
 CT1  N8   C5    single    1.432  0.020  1.432
 CT1  N8   HN8   single    0.860  0.020  1.020
 CT1  C9   O10   double    1.213  0.020  1.213
 CT1  C9   O11   single    1.336  0.020  1.336
 CT1  O11  C12   single    1.432  0.020  1.432
 CT1  C12  C13   single    1.528  0.020  1.528
 CT1  C12  C20   single    1.528  0.020  1.528
 CT1  C12  H12   single    0.970  0.020  1.090
 CT1  C13  C14   single    1.503  0.020  1.503
 CT1  C13  H131  single    0.970  0.020  1.090
 CT1  C13  H132  single    0.970  0.020  1.090
 CT1  C14  C15   aromatic  1.393  0.020  1.393
 CT1  C14  C19   aromatic  1.393  0.020  1.393
 CT1  C15  C16   aromatic  1.389  0.020  1.389
 CT1  C15  H15   single    0.930  0.020  1.080
 CT1  C16  C17   aromatic  1.388  0.020  1.388
 CT1  C16  H16   single    0.930  0.020  1.080
 CT1  C17  C18   aromatic  1.389  0.020  1.389
 CT1  C17  H17   single    0.930  0.020  1.080
 CT1  C18  C19   aromatic  1.388  0.020  1.388
 CT1  C18  H18   single    0.930  0.020  1.080
 CT1  C19  H19   single    0.930  0.020  1.080
 CT1  C20  C21   single    1.527  0.020  1.527
 CT1  C20  C22   single    1.526  0.020  1.526
 CT1  C20  H20   single    0.970  0.020  1.090
 CT1  C21  H211  single    0.970  0.020  1.090
 CT1  C21  H212  single    0.970  0.020  1.090
 CT1  C21  H213  single    0.970  0.020  1.090
 CT1  C22  H221  single    0.970  0.020  1.090
 CT1  C22  H222  single    0.970  0.020  1.090
 CT1  C22  H223  single    0.970  0.020  1.090
 CT1  C6   C5    single    1.511  0.020  1.511
 CT1  C6   H6    single    0.930  0.020  1.080
 CT1  C5   H5    single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CT1  H13   C1   H12A  107.62  3.000
 CT1  H13   C1   H11   107.51  3.000
 CT1  H12A  C1   H11   107.64  3.000
 CT1  H13   C1   C2    111.19  3.000
 CT1  H12A  C1   C2    111.57  3.000
 CT1  H11   C1   C2    111.12  3.000
 CT1  H22   C2   H21   106.16  3.000
 CT1  H22   C2   C3    109.33  3.000
 CT1  H21   C2   C3    109.38  3.000
 CT1  H22   C2   C1    109.58  3.000
 CT1  H21   C2   C1    109.71  3.000
 CT1  C3    C2   C1    112.49  3.000
 CT1  H32   C3   H31   106.01  3.000
 CT1  H32   C3   C4    109.18  3.000
 CT1  H31   C3   C4    109.97  3.000
 CT1  H32   C3   C2    109.58  3.000
 CT1  H31   C3   C2    109.28  3.000
 CT1  C4    C3   C2    112.61  3.000
 CT1  H42   C4   H41   106.33  3.000
 CT1  H42   C4   C5    109.50  3.000
 CT1  H41   C4   C5    108.14  3.000
 CT1  H42   C4   C3    110.21  3.000
 CT1  H41   C4   C3    109.55  3.000
 CT1  C5    C4   C3    112.87  3.000
 CT1  HN8   N8   C5    118.63  3.000
 CT1  HN8   N8   C9    118.84  3.000
 CT1  C5    N8   C9    121.99  3.000
 CT1  O11   C9   O10   125.09  3.000
 CT1  O11   C9   N8    110.43  3.000
 CT1  O10   C9   N8    124.47  3.000
 CT1  C12   O11  C9    119.75  3.000
 CT1  H12   C12  C20   107.93  3.000
 CT1  H12   C12  C13   108.59  3.000
 CT1  C20   C12  C13   114.32  3.000
 CT1  H12   C12  O11   109.33  3.000
 CT1  C20   C12  O11   108.74  3.000
 CT1  C13   C12  O11   107.85  3.000
 CT1  H132  C13  H131  106.89  3.000
 CT1  H132  C13  C14   109.83  3.000
 CT1  H131  C13  C14   110.46  3.000
 CT1  H132  C13  C12   110.09  3.000
 CT1  H131  C13  C12   107.70  3.000
 CT1  C14   C13  C12   111.74  3.000
 CT1  C19   C14  C15   118.45  3.000
 CT1  C19   C14  C13   120.74  3.000
 CT1  C15   C14  C13   120.77  3.000
 CT1  H15   C15  C16   119.45  3.000
 CT1  H15   C15  C14   119.68  3.000
 CT1  C16   C15  C14   120.87  3.000
 CT1  H16   C16  C17   120.12  3.000
 CT1  H16   C16  C15   119.72  3.000
 CT1  C17   C16  C15   120.16  3.000
 CT1  H17   C17  C18   120.23  3.000
 CT1  H17   C17  C16   120.26  3.000
 CT1  C18   C17  C16   119.50  3.000
 CT1  H18   C18  C19   119.80  3.000
 CT1  H18   C18  C17   120.09  3.000
 CT1  C19   C18  C17   120.11  3.000
 CT1  H19   C19  C18   119.60  3.000
 CT1  H19   C19  C14   119.48  3.000
 CT1  C18   C19  C14   120.91  3.000
 CT1  H20   C20  C22   108.06  3.000
 CT1  H20   C20  C21   107.84  3.000
 CT1  C22   C20  C21   110.76  3.000
 CT1  H20   C20  C12   105.27  3.000
 CT1  C22   C20  C12   113.92  3.000
 CT1  C21   C20  C12   110.64  3.000
 CT1  H213  C21  H212  107.86  3.000
 CT1  H213  C21  H211  107.42  3.000
 CT1  H212  C21  H211  107.73  3.000
 CT1  H213  C21  C20   111.51  3.000
 CT1  H212  C21  C20   111.51  3.000
 CT1  H211  C21  C20   110.63  3.000
 CT1  H223  C22  H222  107.37  3.000
 CT1  H223  C22  H221  107.98  3.000
 CT1  H222  C22  H221  107.08  3.000
 CT1  H223  C22  C20   111.61  3.000
 CT1  H222  C22  C20   109.97  3.000
 CT1  H221  C22  C20   112.59  3.000
 CT1  H6    C6   C5    113.79  3.000
 CT1  H6    C6   O7    121.50  3.000
 CT1  C5    C6   O7    124.71  3.000
 CT1  H5    C5   C6    106.08  3.000
 CT1  H5    C5   N8    109.51  3.000
 CT1  C6    C5   N8    112.50  3.000
 CT1  H5    C5   C4    107.51  3.000
 CT1  C6    C5   C4    109.74  3.000
 CT1  N8    C5   C4    111.25  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 CT1  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 CT1  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 CT1  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 CT1  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 CT1  CONST_05  C19   C14  C15  C16     0.00   0.0  0
 CT1  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 CT1  CONST_07  C16   C15  C14  C13   180.00   0.0  0
 CT1  CONST_08  C18   C19  C14  C13   180.00   0.0  0
 CT1  CONST_09  H16   C16  C15  C14   180.00   0.0  0
 CT1  CONST_10  H18   C18  C19  C14   180.00   0.0  0
 CT1  CONST_11  H19   C19  C14  C15   180.00   0.0  0
 CT1  CONST_12  H17   C17  C16  C15   180.00   0.0  0
 CT1  CONST_13  H15   C15  C16  C17   180.00   0.0  0
 CT1  Var_01    C15   C14  C13  C12   -91.98  30.0  2
 CT1  Var_02    C4    C3   C2   C1   -179.37  30.0  3
 CT1  Var_03    C5    C4   C3   C2   -177.31  30.0  3
 CT1  Var_04    C5    N8   C9   O10    -4.63  30.0  1
 CT1  Var_05    H11   C1   C2   C3     61.07  30.0  3
 CT1  Var_06    H211  C21  C20  C12  -174.12  30.0  3
 CT1  Var_07    H221  C22  C20  C12    59.14  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CT1  chir_01  C12  O11  C13  C20  positiv
 CT1  chir_02  C5   N8   C4   C6   negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CT1  plan-1  C13  0.020
 CT1  plan-1  C14  0.020
 CT1  plan-1  C15  0.020
 CT1  plan-1  C16  0.020
 CT1  plan-1  C17  0.020
 CT1  plan-1  C18  0.020
 CT1  plan-1  C19  0.020
 CT1  plan-1  H15  0.020
 CT1  plan-1  H16  0.020
 CT1  plan-1  H17  0.020
 CT1  plan-1  H18  0.020
 CT1  plan-1  H19  0.020
 CT1  plan-2  C6   0.020
 CT1  plan-2  C5   0.020
 CT1  plan-2  H6   0.020
 CT1  plan-2  O7   0.020
 CT1  plan-3  N8   0.020
 CT1  plan-3  C9   0.020
 CT1  plan-3  O10  0.020
 CT1  plan-3  O11  0.020

